Isotope effect on the circular dichroism spectrum of methyl α-D-glucopyranoside in aqueous solution

被引：6

作者：

Kanematsu, Yusuke ^{[1
]}

Kamiya, Yukiko ^{[2
]}

Matsuo, Koichi ^{[3
]}

Gekko, Kunihiko ^{[3
]}

Kato, Koichi ^{[4
,5
]}

Tachikawa, Masanori ^{[1
]}

机构：

[1] Yokohama City Univ, Quantum Chem Div, Kanazawa Ku, Yokohama, Kanagawa 2360027, Japan

[2] Nagoya Univ, Inst Mat & Syst Sustainabil, Chikusa Ku, Nagoya, Aichi 4648603, Japan

[3] Hiroshima Univ, Hiroshima Synchrotron Radiat Ctr, Higashihiroshima 7390046, Japan

[4] Natl Inst Nat Sci, Inst Mol Sci, Okazaki, Aichi 4448787, Japan

[5] Natl Inst Nat Sci, Okazaki Inst Integrat Biosci, Okazaki, Aichi 4448787, Japan

来源：

SCIENTIFIC REPORTS | 2015年 / 5卷

关键词：

SYNCHROTRON-RADIATION; ULTRAVIOLET; PHASE; WATER;

D O I：

10.1038/srep17900

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

H/D isotope effect on the circular dichroism spectrum of methyl alpha-D-glucopyranoside in aqueous solution has been analyzed by multicomponent density functional theory calculations using the polarizable continuum model. By comparing the computational spectra with the corresponding experimental spectrum obtained with a vacuum-ultraviolet circular dichroism spectrophotometer, it was demonstrated that the isotope effect provides insights not only into the isotopic difference of the intramolecular interactions of the solutes, but also into that of the solute-solvent intermolecular interaction.

引用

页数：5

共 23 条

[1] New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution
Cossi, M
Scalmani, G
Rega, N
Barone, V
[J]. JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (01) : 43 - 54
[2] Del Bene J. E., 2005, ISOTOPE EFFECTS CHEM, P153
[3] Frisch M. J., 2009, GAUSSIAN09 REV C01
[4] ORIGIN OF REGIOSELECTIVITY IN THE O-METHYLATION OF ERYTHROMYCIN AS ELUCIDATED WITH THE AID OF COMPUTATIONAL CONFORMATIONAL SPACE SEARCH
GOTO, H
KAWASHIMA, Y
KASHIMURA, M
MORIMOTO, S
OSAWA, E
[J]. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1993, (09): : 1647 - 1654
[5] CORNER FLAPPING - A SIMPLE AND FAST ALGORITHM FOR EXHAUSTIVE GENERATION OF RING CONFORMATIONS
GOTO, H
OSAWA, E
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (24) : 8950 - 8951
[6] Analysis of exponent values in Gaussian-type functions for development of protonic and deuteronic basis functions
Ishimoto, T
Tachikawa, M
Nagashima, U
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2006, 106 (07) : 1465 - 1476
[7] Development of multicomponent hybrid density functional theory with polarizable continuum model for the analysis of nuclear quantum effect and solvent effect on NMR chemical shift
Kanematsu, Yusuke
Tachikawa, Masanori
[J]. JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (16)
[8] Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
Marenich, Aleksandr V.
Cramer, Christopher J.
Truhlar, Donald G.
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2009, 113 (18) : 6378 - 6396
[9] Vacuum-ultraviolet circular dichroism study of saccharides by synchrotron radiation spectrophotometry
Matsuo, K
Gekko, K
[J]. CARBOHYDRATE RESEARCH, 2004, 339 (03) : 591 - 597
[10] Optical cell with a temperature-control unit for a vacuum-ultraviolet circular dichroism spectrophotometer
Matsuo, K
Sakai, K
Matsushima, Y
Fukuyama, T
Gekko, K
[J]. ANALYTICAL SCIENCES, 2003, 19 (01) : 129 - 132

← 1 2 3 →